2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}acetic acid

• ChemBase ID: 11036
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: N1(C(=O)C2C(C1=O)C1CCC2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)C2C(C1=O)C1CC2CC1
• InChI: InChI=1S/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)
• InChIKey: VYOORNQXSKWLPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}acetic acid
• IUPAC Traditional name: {3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}acetic acid
• Synonyms: (3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-4-yl)-acetic acid

Database IDs

• CAS Number: 26785-97-7
• MDL Number: MFCD06799405
• PubChem SID: 160974343
• PubChem CID: 315867

CALCULATED PROPERTIES

• Acid pKa: 3.6747274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9379047
• LogD (pH = 7.4): -3.4301636
• Log P: -0.114684574
• Molar Refractivity: 52.5055 cm^3
• Polarizability: 20.741346 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false